5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

C31H25F4N3O3 — CID 19286546

About 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19286546) has the molecular formula C31H25F4N3O3 and a molecular weight of 563.55 g/mol. Its IUPAC name is 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• PubChem CID: 19286546
• Molecular Formula: C31H25F4N3O3
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.18
• IUPAC Name: 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1
• InChI: InChI=1S/C31H25F4N3O3/c1-31(2,19-6-4-3-5-7-19)20-8-10-21(11-9-20)40-18-22-12-13-26(41-22)30(39)36-27-14-15-38(37-27)17-23-28(34)24(32)16-25(33)29(23)35/h3-16H,17-18H2,1-2H3,(H,36,37,39)
• InChIKey: JFQMNJSNYOJQRC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19286546) is 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1.

What is the InChIKey of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The InChIKey is JFQMNJSNYOJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N3O3/c1-31(2,19-6-4-3-5-7-19)20-8-10-21(11-9-20)40-18-22-12-13-26(41-22)30(39)36-27-14-15-38(37-27)17-23-28(34)24(32)16-25(33)29(23)35/h3-16H,17-18H2,1-2H3,(H,36,37,39).

What are the key properties of 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19286546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).